Energy band structure and electronic transport properties of niobium monoxide

The energy band structure of niobium monoxide (NbO) was calculated by Augmented Plane Wave (APW) techniques, including detailed calculations of the potential between APW spheres in the lattices. Predictions of isotropic electronic transport parameters were made from the band structure. The results yielded a density of states which was compatible with the x-ray photoelectron spectrum of the material. The band structure was consistent with a material with highly metallic properties. The work function was calculated as 9.4 eV, larger than observed. This difference may be due to an assumed one-electron charge transfer between the Nb and O APW spheres. Hall coefficients calculated from the band structure fell within observed ranges, but transverse magnetoresistances were larger than observed. A variety of possible phenomena were advanced to account for this discrepancy